3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene

C46H46F6 — CID 91390058

About 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene

3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene (PubChem CID 91390058) has the molecular formula C46H46F6 and a molecular weight of 712.86 g/mol. Its IUPAC name is 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene.

Molecular Properties

• Compound Name: 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene
• PubChem CID: 91390058
• Molecular Formula: C46H46F6
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.35
• IUPAC Name: 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene
• SMILES: CC1C=C(C(C)(C)C)C=C1c1c(C(C)(C)C)c(=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc2c1=Cc1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C46H46F6/c1-26-19-33(43(5,6)7)24-35(26)40-37-23-29-22-30(42(2,3)4)17-18-34(29)36(37)25-38(41(40)44(8,9)10)39(27-13-11-15-31(20-27)45(47,48)49)28-14-12-16-32(21-28)46(50,51)52/h11-26H,1-10H3
• InChIKey: PWXJFTFRUDVGGI-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene?

The IUPAC name of 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene (CID 91390058) is 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene.

What is the SMILES notation for 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene?

The canonical SMILES for 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene is CC1C=C(C(C)(C)C)C=C1c1c(C(C)(C)C)c(=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc2c1=Cc1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene?

The InChIKey is PWXJFTFRUDVGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F6/c1-26-19-33(43(5,6)7)24-35(26)40-37-23-29-22-30(42(2,3)4)17-18-34(29)36(37)25-38(41(40)44(8,9)10)39(27-13-11-15-31(20-27)45(47,48)49)28-14-12-16-32(21-28)46(50,51)52/h11-26H,1-10H3.

What are the key properties of 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene?

3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene has a molecular weight of 712.86 g/mol, XLogP of 12.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis[3-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)fluorene is sourced from PubChem (CID 91390058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).